1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

C16H27FN4S — CID 120905362

IUPAC1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)CC1(C)CCNC1
InChIInChI=1S/C16H27FN4S/c1-16(3-4-18-11-16)12-20(2)9-14-7-13(17)8-21(14)10-15-19-5-6-22-15/h5-6,13-14,18H,3-4,7-12H2,1-2H3/t13-,14-,16?/m0/s1
InChIKeyOHBGDLLDRIFOFT-ADTLFGHVSA-N
MW326.49 g/mol
LogP1.99
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (PubChem CID 120905362) has the molecular formula C16H27FN4S and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
PubChem CID120905362
Molecular FormulaC16H27FN4S
Molecular Weight326.49 g/mol
Exact Mass326.19
IUPAC Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)CC1(C)CCNC1
InChIInChI=1S/C16H27FN4S/c1-16(3-4-18-11-16)12-20(2)9-14-7-13(17)8-21(14)10-15-19-5-6-22-15/h5-6,13-14,18H,3-4,7-12H2,1-2H3/t13-,14-,16?/m0/s1
InChIKeyOHBGDLLDRIFOFT-ADTLFGHVSA-N
XLogP1.99
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (CID 120905362) is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)CC1(C)CCNC1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The InChIKey is OHBGDLLDRIFOFT-ADTLFGHVSA-N. The full InChI is InChI=1S/C16H27FN4S/c1-16(3-4-18-11-16)12-20(2)9-14-7-13(17)8-21(14)10-15-19-5-6-22-15/h5-6,13-14,18H,3-4,7-12H2,1-2H3/t13-,14-,16?/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine has a molecular weight of 326.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is sourced from PubChem (CID 120905362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).